Crystallography Open Database

Information card for entry 2008180

2008179 << 2008180 >> 2008181

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Coordinates	2008180.cif
Original IUCr paper	HTML

Structure parameters

Formula	C23 H26 Cl N4 O3
Calculated formula	C23 H23 Cl N4 O3
SMILES	Clc1ccc(N2N=C(N3[C@@]42[C@H](CCC4)C(=O)N(c2c3cccc2)C)C(=O)OCC)cc1.Clc1ccc(N2N=C(N3[C@]42[C@@H](CCC4)C(=O)N(c2c3cccc2)C)C(=O)OCC)cc1
Title of publication	Ethyl 7-oxo-3-(4-tolyl)-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate and ethyl 3-(4-chlorophenyl)-8-methyl-7-oxo-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
Authors of publication	Aatif, A.; Baouid, A.; Hasnaoui, A.; Benharref, A.; Alilou, E. H.; Pierrot, M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	IUC9900010
a	9.942 ± 0.001 Å
b	16.184 ± 0.001 Å
c	13.787 ± 0.001 Å
α	90 ± 0.001°
β	107.64 ± 0.001°
γ	90 ± 0.001°
Cell volume	2114 ± 0.3 Å³
Cell temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.093
Goodness-of-fit parameter for significantly intense reflections	1.56
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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